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CAS 1354015-15-8 (S)-3-(6-DiethylaMino-pyriMidin-4-yloxy)-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1354015-15-8

(S)-3-(6-DiethylaMino-pyriMidin-4-yloxy)-pyrrolidine-1-carboxylic acid tert-butyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250116 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1354015-15-8
  • Purity/Analytical Methods: >99.0%
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1354015-15-8 / tert-butyl (3S)-3-[6-(diethylamino)pyrimidin-4-yl]oxypyrrolidine-1-carboxylate

Standard CAS: 1354015-15-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354015-15-8
Multi CAS
No
Molecular Formula
C17H28N4O3
Molecular Weight
336.400000
Exact Mass
336.216141
SMILES
CCN(CC)C1=CC(=NC=N1)O[C@H]2CCN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H28N4O3/c1-6-20(7-2)14-10-15(19-12-18-14)23-13-8-9-21(11-13)16(22)24-17(3,4)5/h10,12-13H,6-9,11H2,1-5H3/t13-/m0/s1
InChIKey
MLMXCKDDWPEREW-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
92.43
TPSA
67.79

LogP / Solubility

WLOGP
2.71
MLOGP
2.4
XLogP3
2.8
Consensus LogP
2.64
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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